Information card for entry 7121575

Structure parameters

• Formula: C0 H224 Mn72 Na8 O408 W48
• Calculated formula: Mn72 Na8 O408 W48
• SMILES: [O]12[Mn]3456[O]7[Mn]189%10[O]1[Mn]2%11%12%13[O]3[Mn]23%14%15[O]%11[W]%11%16(=O)(=[O]2)O[W]2%17([O]%13%11)(=O)=[O][Mn]1%11%13([O]2%12)[O]%10[W]12(=O)(=[O]%13)[O]8[W]8%10(O1)(=O)[O]9[Mn]179([O]=%10)[O]6[W]67(=[O]1)(=O)[O]4[W](=[O]3)([O]5%14)(=O)(O6)=[O][Mn]13([OH2])[O]%15[Mn]4([O]=%16)([OH2])([OH2])[O]1[Mn]156%10[O]%12[Mn]%13%14%15%16[O]%18[Mn]%19%20%21%12[O]%12[W]%22%23(=O)(O[W]%12(=O)(=[O]6)([O]%10%21)=[O]4)=[O][Mn]46%10([O]%20%23)[O]%12[W]%20%21(=[O]4)(=O)[O]4[W]%23%24(O%20)(=O)[O]%20[Mn]%25%26([O]%14[Mn]4%18%12%20[O]%19%10)([O]=%23)[O]4[Mn]%10%12([O]=%24)([OH2])[O]=[W]%14%18%19([O]%20[Mn]%23%24%27([O]=%14)[O]%10[Mn]4([O]=[W]4([O]%15[W](=[O]1)(O4)(=[O]3)([O]5%12)=O)([O]%16%26)(=[O]%25)=O)[O]=[W]13(=[O]%27)(=O)[O]%24[Mn]45%10%12[O]%14[Mn]%15%16%24%25[O]%26[W]%27(=[O][Mn]%28([O]9[Mn]([O]=7)([O]%28%16)[O]=[W]([O]5%15)(O3)([O]1%10)(=[O]%25)=O)([O]=8)([OH2])[OH2])(=[O]%24)(=O)[O]1[W]35(O%27)(=O)=[O][Mn]789%10[O]%15[Mn]%16([O]=5)([OH2])[O]5[Mn]%24%25%27%28[O]%29[Mn]%30%31%32%33[O]%34[Mn]%35%36%37%38[O]%39[Mn]%40%41%42%43[O]=[W]%44%45([O]%41[Mn]%41%34%39([O]%24%30)[O]%25[W]([O]%45%41)(=[O]%28)(=O)(O%44)=[O][Mn]5%15[O]=[W]5(=[O]9)(O%18)(=O)[O]%19[Mn]9%20([O]%23%12)([O]5%10)[O]7[Mn]1%14%26([O]49)[O]38)(=O)=[O][Mn]1([OH2])([O]=%21)[O]%42[Mn]([OH2])([O]61)([O]=%22)[O]=[W]1([O]%35%43)(=[O]%40)(=O)[O]%37[W]34(O1)(=O)=[O][Mn]15([O]4%36)([O]%33%38)[O]%32[W]4(O[W]%29([O]4%31)(=[O]%27)(=O)=[O]%16)(=[O]1)(=O)=[O][Mn]1([O]%11[Mn]([O]=%17)([O]15)([O]=3)[OH2])([O]=2)([OH2])[OH2])=[O][Mn]123([OH2])[O]4[Mn]5678[O]9[W]%10(=[O]6)(=O)(=[O]2)[O]2[W]6%11(O%10)(=O)[O]%10[Mn]2%12%14%15[O]2[Mn]9%16%17([O]8%14)[O]8[Mn]9%14%18%19[O]=[W]%20%21([O]%17%14)(=O)[O]%12[W](O%21)([O]5%16)(=[O]7)(=O)=[O][Mn]54[O]3[Mn]347%12[O]=[W]%14%16(=[O]%13)(=[O]1)[O]1[W]%13%17(O%16)(=O)=[O][Mn]%16%21%22%23[O]%24[Mn]%25%26([OH2])[O]%27[Mn]%28%29%30%31[O]%32[W]%33(=[O]%30)(=O)(=[O][Mn]%24%27[O]=%17)[O]%17[W]%24%27(=O)(O%33)=[O][Mn]%30%33%34%35[O]%24[Mn]%24%36%37%17[O]%17[Mn]%32%38%39([O]%30%36)[O]%30[W]%32%36%40(=O)=[O][Mn]%41%42%43%30[O]%30[Mn]%44%17([O]%31%24)([O]%39%41)[O]%17[W](=[O]%28)(=O)([O]%29%44)(=[O]%25)O[W]%30%17(=[O]%42)(=O)=[O][Mn]%17%24([OH2])([OH2])[O]%25[Mn]%28%29%30%31[O]%39[Mn]%41%42%44%45[O]%46[Mn]%47%48%49%50[O]%44[Mn]%44%51%52%53[O]%54[Mn]%55([O]=[W]%56([O]%49%53)(=[O]%51)(=O)[O]%47[W]%47%49(O%56)(=O)=[O][Mn]%51%53%56([O]%48%49)[O]%50[Mn]%48%49%39%46[O]%53[W]%39(=[O]%51)(O[W](=[O]%30)([O]%31%49)([O]%48%39)(=O)=[O][Mn]%25([OH2])([O]%43%24)[O]=%40)(=O)=[O][Mn]%24([O]%56[Mn]([O]=%47)([O]=%20)([O]9%24)[OH2])([OH2])([OH2])[O]=[W]9%20(=O)(=[O]%18)[O]%18[W]%24%25(=O)(O9)=[O][Mn]9%10([O]%24[Mn]28%18([O]%19%20)[O]9%15)([O]=6)[O]2[Mn]([O]%35[Mn]2([O]=%27)([OH2])[O]=%11)([OH2])([O]=[W]([O]%37%32)(=[O]%36)([O]%33%38)(=[O]%34)=O)[O]=%25)[O]2[Mn]689%10[O]%11[Mn]%15%18%19([O]6[W]6(=[O]8)(=O)(=[O]%55)O[W]([O]7%18)([O]6%15)(=[O]%12)(=O)=[O]5)[O]5[Mn]1([O]3%19)([O]4%14)([O]%13%22)[O]%16[Mn]135%11[O]4[W]([O]93)(O[W]4(=[O]%23)([O]1%21)(=[O]%26)=O)(=[O]%10)(=O)=[O][Mn]2%54([OH2])([OH2])[O]=[W]1([O]%41%44)(=O)(=[O]%52)[O]%45[W](=O)(O1)(=[O]%28)([O]%29%42)=[O]%17.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A high-nuclearity isopolyoxotungstate based manganese cluster: one-pot synthesis and step-by-step assembly.
• Authors of publication: Zhang, Chao; Zhang, Mengrui; Shi, Hongyu; Zeng, Qingdao; Zhang, Dongdi; Zhao, Yaqing; Wang, Yuan; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 43
• Pages of publication: 5458 - 5461
• a: 20.043 ± 0.0011 Å
• b: 20.1636 ± 0.0011 Å
• c: 32.173 ± 0.0019 Å
• α: 93.914 ± 0.001°
• β: 96.564 ± 0.001°
• γ: 104.502 ± 0.001°
• Cell volume: 12442 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No